Computer Programs

One of my key research activities is the development, testing, documentation and distribution of robust computational research tools for addressing a variety of problems in chemical or molecular physics. These codes are distributed free of charge, subject to the following conditions.

1. Their use should be acknowledged by reference to the University of Waterloo Chemical Physics Research Report and/or literature reference indicated in the associated summary message.

2. This software may not be sold or have any other commercial use made of it without the express written permission of the author.

LEVEL is a program for calculating eigenvalues and expectation values,
or Franck-Condon factors and other matrix elements of arbitrary radial or
effective one-dimensional potentials for diatomic molecules or other
effective one-dimensional problems.
Last updated: 20 April 2007.

BCONT is a program for calculating bound to continuum
photodissociation cross sections, emission or predissiciation rates of
diatomic molecules from levels of a single bound initial state into continua
associated with one or more final states. A preliminary version of a substantially updated version of this code
is now available. However, the documentation is not yet complete.

DParFit is a general purpose program for performing least-squares fits of
diatomic molecule spectroscopic data sets consisting of any combination of
microwave, infrared or electronic vibrational bands, fluorescence series,
photo-association spectroscopy binding energies and/or input Bv values,
involving one or more spin-singlet or doublet-sigma electronic states and
one or more isotopomers, to parameterized expressions for the level
energies.
Last updated: 2 August 2005.

DPotFit is a general purpose program for using least-squares fits to
diatomic molecule spectroscopic data sets consisting of any combination of
microwave, infrared or electronic vibrational bands, fluorescence series,
and/or photo-association spectroscopy binding energies, involving one or
more spin-singlet or doublet-sigma electronic states and one or more
isotopomers, to determine analytic potential energy and Born-Oppenheimer
breakdown radial strength functions.
Last updated: 12 April 2013

betaFIT is a program which performs least-squares fits of a
user-supplied set of one-dimensional (radial) potential function values to
any of four different types of analytic potential function forms: the
Expanded Morse Oscillator (EMO), the Morse/Long-Range (MLR) or extended
Morse/Lennard-Jones (MLJ) potential, the Double Exponential/Long-Range (DELR)
potential, and a wide variety of polynomial functions including the Dunham,
Simons-Parr-Finlan, Ogilvie-Tipping and Surkus `GPEF' expansions. Last updated: 19 March 2013.

APHSHFT is a subroutine which calculates quantal phase shifts
at an input-specified collision energy and angular momentum for any input
radial potential energy function which dies off asymptotically faster than
1/r2.